GENERAL INFO

Title: 000257717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -638.267121575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5331 0.7211 -1.0203 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2558 -96.7806 -91.0481 0.8103 -2.8510 0.6140

JOB |

Energies

Energy Value Units
SCF Done: -638.267018785 Eh
Zero-point correction 0.341141 Eh
Thermal correction to Energy 0.354404 Eh
Thermal correction to Enthalpy 0.355349 Eh
Thermal correction to Gibbs Free Energy 0.301453 Eh
Sum of electronic and zero-point Energies -637.925877 Eh
Sum of electronic and thermal Energies -637.912614 Eh
Sum of electronic and thermal Enthalpies -637.911670 Eh
Sum of electronic and thermal Free Energies -637.965566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5304 -0.7566 -0.9958 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2314 -96.7738 -91.0427 1.0201 2.8225 -0.4042

Report data Creative Commons License
This HTML file Creative Commons License